NPs Basic Information
|
Name |
Aspernolide F
|
| Molecular Formula | C26H28O7 | |
| IUPAC Name* |
methyl (2R)-4-ethoxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
|
|
| SMILES |
CCOC1=C([C@](OC1=O)(CC2=CC(=C(C=C2)O)CC=C(C)C)C(=O)OC)C3=CC=C(C=C3)O
|
|
| InChI |
InChI=1S/C26H28O7/c1-5-32-23-22(18-9-11-20(27)12-10-18)26(25(30)31-4,33-24(23)29)15-17-7-13-21(28)19(14-17)8-6-16(2)3/h6-7,9-14,27-28H,5,8,15H2,1-4H3/t26-/m1/s1
|
|
| InChIKey |
DQKWENVYPMUZIN-AREMUKBSSA-N
|
|
| Synonyms |
Aspernolide F; J3.499.305J
|
|
| CAS | NA | |
| PubChem CID | 132556697 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 452.5 | ALogp: | 5.1 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 33 | QED Weighted: | 0.443 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.843 | MDCK Permeability: | 0.00002470 |
| Pgp-inhibitor: | 0.228 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.986 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.019 | Plasma Protein Binding (PPB): | 99.46% |
| Volume Distribution (VD): | 0.491 | Fu: | 1.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.824 | CYP1A2-substrate: | 0.379 |
| CYP2C19-inhibitor: | 0.965 | CYP2C19-substrate: | 0.15 |
| CYP2C9-inhibitor: | 0.95 | CYP2C9-substrate: | 0.92 |
| CYP2D6-inhibitor: | 0.96 | CYP2D6-substrate: | 0.416 |
| CYP3A4-inhibitor: | 0.921 | CYP3A4-substrate: | 0.523 |
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ADMET: Excretion
| Clearance (CL): | 12.471 | Half-life (T1/2): | 0.679 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.637 |
| Drug-inuced Liver Injury (DILI): | 0.948 | AMES Toxicity: | 0.086 |
| Rat Oral Acute Toxicity: | 0.359 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.083 | Carcinogencity: | 0.116 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.131 |
| Respiratory Toxicity: | 0.012 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC003113 |  |
0.884 | D0Q0PR |  |
0.329 | ||
| ENC000875 |  |
0.814 | D0Q9ON |  |
0.300 | ||
| ENC002729 |  |
0.814 | D0J7RK |  |
0.297 | ||
| ENC003597 |  |
0.690 | D06BLQ |  |
0.289 | ||
| ENC003497 |  |
0.664 | D06KYN |  |
0.279 | ||
| ENC003493 |  |
0.664 | D0Y2NE |  |
0.278 | ||
| ENC002552 |  |
0.633 | D05FGG |  |
0.277 | ||
| ENC002376 |  |
0.618 | D06TJJ |  |
0.273 | ||
| ENC005358 |  |
0.617 | D07ESC |  |
0.271 | ||
| ENC005247 |  |
0.613 | D0JY8T |  |
0.270 | ||